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  <div class="section" id="input-script-parameters">
<h1>Input script parameters<a class="headerlink" href="#input-script-parameters" title="Permalink to this headline">¶</a></h1>
<p>This is a list of the input parameter names recognized by
calc_elastic_constants_static.py.</p>
<div class="section" id="global-metadata-parameters">
<h2>Global metadata parameters<a class="headerlink" href="#global-metadata-parameters" title="Permalink to this headline">¶</a></h2>
<ul class="simple">
<li><p><strong>branch</strong>: assigns a group/branch descriptor to the calculation
which can help with parsing results later. Default value is ‘main’.</p></li>
</ul>
</div>
<div class="section" id="command-lines-for-lammps-and-mpi">
<h2>Command lines for LAMMPS and MPI<a class="headerlink" href="#command-lines-for-lammps-and-mpi" title="Permalink to this headline">¶</a></h2>
<p>Provides the external commands for running LAMMPS and MPI.</p>
<ul class="simple">
<li><p><strong>lammps_command</strong>: the path to the executable for running LAMMPS on
your system. Don’t include command line options.</p></li>
<li><p><strong>mpi_command</strong>: the path to the MPI executable and any command line
options to use for calling LAMMPS to run in parallel on your system.
Default value is None (run LAMMPS as a serial process).</p></li>
</ul>
</div>
<div class="section" id="potential-definition-and-directory-containing-associated-files">
<h2>Potential definition and directory containing associated files<a class="headerlink" href="#potential-definition-and-directory-containing-associated-files" title="Permalink to this headline">¶</a></h2>
<p>Provides the information associated with an interatomic potential
implemented for LAMMPS.</p>
<ul class="simple">
<li><p><strong>potential_file</strong>: the path to the potential_LAMMPS data model used
by atomman to generate the proper LAMMPS commands for an interatomic
potential.</p></li>
<li><p><strong>potential_dir</strong>: the path to the directory containing any potential
artifacts (eg. eam.alloy setfl files) that are used. If not given,
then any required files are expected to be in the working directory
where the calculation is executed.</p></li>
</ul>
</div>
<div class="section" id="initial-system-configuration-to-load">
<h2>Initial system configuration to load<a class="headerlink" href="#initial-system-configuration-to-load" title="Permalink to this headline">¶</a></h2>
<p>Provides the information associated with loading an atomic
configuration.</p>
<ul class="simple">
<li><p><strong>load_file</strong>: the path to the initial configuration file being read
in.</p></li>
<li><p><strong>load_style</strong>: the style/format for the load_file. The style can be
any file type supported by atomman.load()</p></li>
<li><p><strong>load_options</strong>: a list of key-value pairs for the optional
style-dependent arguments used by atomman.load().</p></li>
<li><p><strong>family</strong>: specifies the configuration family to associate with the
loaded file. This is typically a crystal structure/prototype
identifier that helps with linking calculations on the same material
together. If not given and the load_style is system_model, then the
family will be taken from the file if included. Otherwise, the family
will be taken as load_file stripped of path and extension.</p></li>
<li><p><strong>symbols</strong>: a space-delimited list of the potential’s atom-model
symbols to associate with the loaded system’s atom types. Required if
load_file does not contain this information.</p></li>
<li><p><strong>box_parameters</strong>: <em>Note that this parameter has no influence on
this calculation.</em> allows for the specification of new box parameters
to scale the loaded configuration by. This is useful for running
calculations based on prototype configurations that do not contain
material-specific dimensions. Can be given either as a list of three
or six numbers, with an optional unit of length at the end. If the
unit of length is not given, the specified length_unit (below) will
be used.</p>
<ul>
<li><p>a b c (unit): for orthogonal boxes.</p></li>
<li><p>a b c alpha beta gamma (unit): for triclinic boxes. The angles are
taken in degrees.</p></li>
</ul>
</li>
</ul>
</div>
<div class="section" id="system-manipulations">
<h2>System manipulations<a class="headerlink" href="#system-manipulations" title="Permalink to this headline">¶</a></h2>
<p>Performs simple manipulations on the loaded initial system.</p>
<ul class="simple">
<li><p><strong>a_uvw, b_uvw, c_uvw</strong>: are crystallographic Miller vectors to
rotate the system by such that the rotated system’s a, b, c box
vectors correspond to the specified Miller vectors of the loaded
configuration. Using crystallographic vectors for rotating ensures
that if the initial configuration is periodic in all three
directions, the resulting rotated configuration can be as well with
no boundary incompatibilities. Default values are ‘1 0 0’, ‘0 1 0’,
and ‘0 0 1’, respectively (i.e. no rotation).</p></li>
<li><p><strong>atomshift</strong>: a vector positional shift to apply to all atoms. The
shift is relative to the size of the system after rotating, but
before sizemults have been applied. This allows for the same relative
shift regardless of box_parameters and sizemults. Default value is
‘0.0 0.0 0.0’ (i.e. no shift).</p></li>
<li><p><strong>sizemults</strong>: multiplication parameters for making a supercell of
the loaded system. This may either be a list of three or six integer
numbers. Default value is ‘3 3 3’.</p>
<ul>
<li><p>ma mb mc: multipliers for each box axis. Values can be positive or
negative indicating the direction relative to the original box’s
origin for shifting/multiplying the system.</p></li>
<li><p>na pa nb pb nc pc: negative, positive multiplier pairs for each
box axis. The n terms must be less than or equal to zero, and the
p terms greater than or equal to zero. This allows for expanding
the system in both directions relative to the original box’s
origin.</p></li>
</ul>
</li>
</ul>
</div>
<div class="section" id="units-for-input-output-values">
<h2>Units for input/output values<a class="headerlink" href="#units-for-input-output-values" title="Permalink to this headline">¶</a></h2>
<p>Specifies the units for various physical quantities to use when saving
values to the results record file. Also used as the default units for
parameters in this input parameter file.</p>
<ul class="simple">
<li><p><strong>length_unit</strong>: defines the unit of length for results, and input
parameters if not directly specified. Default value is ‘angstrom’.</p></li>
<li><p><strong>energy_unit</strong>: defines the unit of energy for results, and input
parameters if not directly specified. Default value is ‘eV’.</p></li>
<li><p><strong>pressure_unit</strong>: defines the unit of pressure for results, and
input parameters if not directly specified. Default value is ‘GPa’.</p></li>
<li><p><strong>force_unit</strong>: defines the unit of pressure for results, and input
parameters if not directly specified. Default value is ‘eV/angstrom’.</p></li>
</ul>
</div>
<div class="section" id="lammps-minimization-parameters">
<h2>LAMMPS minimization parameters<a class="headerlink" href="#lammps-minimization-parameters" title="Permalink to this headline">¶</a></h2>
<p>Specifies the run parameters associated with an energy/force
minimization in LAMMPS.</p>
<ul class="simple">
<li><p><strong>energytolerance</strong>: specifies the energy tolerance to use for the
minimization. This value is unitless and corresponds to the etol term
for the <a class="reference external" href="http://lammps.sandia.gov/doc/minimize.html">LAMMPS minimize
command.</a> Default
value is 0.</p></li>
<li><p><strong>forcetolerance</strong>: specifies the force tolerance to use for the
minimization. This value is in force units and corresponds to the
ftol term for the <a class="reference external" href="http://lammps.sandia.gov/doc/minimize.html">LAMMPS minimize
command.</a> Default
value is ‘1.0e-10 eV/angstrom’.</p></li>
<li><p><strong>maxiterations</strong>: specifies the maximum number of iterations to use
for the minimization. This value corresponds to the maxiter term for
the <a class="reference external" href="http://lammps.sandia.gov/doc/minimize.html">LAMMPS minimize
command.</a> Default
value is 1000.</p></li>
<li><p><strong>maxevaluations</strong>: specifies the maximum number of iterations to use
for the minimization. This value corresponds to the maxeval term for
the <a class="reference external" href="http://lammps.sandia.gov/doc/minimize.html">LAMMPS minimize
command.</a> Default
value is 10000.</p></li>
<li><p><strong>maxatommotion</strong>: specifies the maximum distance that any atom can
move during a minimization iteration. This value is in units length
and corresponds to the dmax term for the <a class="reference external" href="http://lammps.sandia.gov/doc/min_modify.html">LAMMPS min_modify
command.</a> Default
value is ‘0.01 angstrom’.</p></li>
</ul>
</div>
<div class="section" id="run-parameters">
<h2>Run parameters<a class="headerlink" href="#run-parameters" title="Permalink to this headline">¶</a></h2>
<p>Provides parameters specific to the calculation at hand.</p>
<ul class="simple">
<li><p><strong>strainrange</strong>: specifies the strain range to apply to the system to
evaluate the elastic constants. Default value is ‘1e-6’.</p></li>
</ul>
</div>
</div>


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  <h3><a href="../../index.html">Table of Contents</a></h3>
  <ul>
<li><a class="reference internal" href="#">Input script parameters</a><ul>
<li><a class="reference internal" href="#global-metadata-parameters">Global metadata parameters</a></li>
<li><a class="reference internal" href="#command-lines-for-lammps-and-mpi">Command lines for LAMMPS and MPI</a></li>
<li><a class="reference internal" href="#potential-definition-and-directory-containing-associated-files">Potential definition and directory containing associated files</a></li>
<li><a class="reference internal" href="#initial-system-configuration-to-load">Initial system configuration to load</a></li>
<li><a class="reference internal" href="#system-manipulations">System manipulations</a></li>
<li><a class="reference internal" href="#units-for-input-output-values">Units for input/output values</a></li>
<li><a class="reference internal" href="#lammps-minimization-parameters">LAMMPS minimization parameters</a></li>
<li><a class="reference internal" href="#run-parameters">Run parameters</a></li>
</ul>
</li>
</ul>

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